Junceellolide F
| Internal ID | 73b8e830-6d38-4d5b-9800-c33b55d757a0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2R,3S,4R,7S,8Z,12R,13S,14S,17R)-2,14-diacetyloxy-3-hydroxy-4,9,13-trimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-17,2'-oxirane]-12-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H36O10/c1-13-7-8-18(33-15(3)27)24(6)19(34-16(4)28)9-10-25(12-32-25)21(24)22(35-17(5)29)26(31)14(2)23(30)36-20(26)11-13/h11,14,18-22,31H,7-10,12H2,1-6H3/b13-11-/t14-,18+,19-,20-,21+,22+,24-,25-,26-/m0/s1 |
| InChI Key | BBSUFGRORDMNJA-HPDGDCAUSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C26H36O10 |
| Molecular Weight | 508.60 g/mol |
| Exact Mass | 508.23084734 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.00 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| CHEMBL488189 |
| [(1S,2R,3S,4R,7S,8Z,12R,13S,14S,17R)-2,14-Diacetyloxy-3-hydroxy-4,9,13-trimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-17,2'-oxirane]-12-yl] acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9822 | 98.22% |
| Caco-2 | - | 0.5820 | 58.20% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8186 | 81.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8857 | 88.57% |
| OATP1B3 inhibitior | + | 0.9510 | 95.10% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6021 | 60.21% |
| BSEP inhibitior | + | 0.7969 | 79.69% |
| P-glycoprotein inhibitior | + | 0.7652 | 76.52% |
| P-glycoprotein substrate | - | 0.6974 | 69.74% |
| CYP3A4 substrate | + | 0.6776 | 67.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.8020 | 80.20% |
| CYP2C9 inhibition | - | 0.8472 | 84.72% |
| CYP2C19 inhibition | - | 0.9340 | 93.40% |
| CYP2D6 inhibition | - | 0.9471 | 94.71% |
| CYP1A2 inhibition | - | 0.6631 | 66.31% |
| CYP2C8 inhibition | - | 0.6276 | 62.76% |
| CYP inhibitory promiscuity | - | 0.9530 | 95.30% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4935 | 49.35% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.8819 | 88.19% |
| Skin irritation | - | 0.5253 | 52.53% |
| Skin corrosion | - | 0.9168 | 91.68% |
| Ames mutagenesis | - | 0.6570 | 65.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4092 | 40.92% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5018 | 50.18% |
| skin sensitisation | - | 0.8426 | 84.26% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6068 | 60.68% |
| Acute Oral Toxicity (c) | III | 0.4371 | 43.71% |
| Estrogen receptor binding | + | 0.8477 | 84.77% |
| Androgen receptor binding | + | 0.6590 | 65.90% |
| Thyroid receptor binding | + | 0.5260 | 52.60% |
| Glucocorticoid receptor binding | + | 0.7804 | 78.04% |
| Aromatase binding | + | 0.6492 | 64.92% |
| PPAR gamma | + | 0.7463 | 74.63% |
| Honey bee toxicity | - | 0.8047 | 80.47% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9809 | 98.09% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.09% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.09% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.57% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.35% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.11% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.84% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.75% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.19% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.66% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.70% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.99% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.49% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.40% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.18% | 94.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.75% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.74% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.19% | 93.04% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.27% | 94.75% |
| CHEMBL5028 | O14672 | ADAM10 | 81.06% | 97.50% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.59% | 97.36% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.34% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.30% | 97.28% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.00% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10791752 |
| LOTUS | LTS0264178 |
| wikiData | Q104923027 |